2-methoxy-5-[5-(propan-2-yl)-1,3-benzoxazol-2-yl]aniline

• ChemBase ID: 120656
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: n1c(oc2c1cc(cc2)C(C)C)c1cc(c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1N)c1nc2c(o1)ccc(c2)C(C)C
• InChI: InChI=1S/C17H18N2O2/c1-10(2)11-4-7-16-14(9-11)19-17(21-16)12-5-6-15(20-3)13(18)8-12/h4-10H,18H2,1-3H3
• InChIKey: PXOBZHYQHPRXNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-[5-(propan-2-yl)-1,3-benzoxazol-2-yl]aniline
• IUPAC Traditional name: 5-(5-isopropyl-1,3-benzoxazol-2-yl)-2-methoxyaniline
• Synonyms: 5-(5-isopropylbenzo[d]oxazol-2-yl)-2-methoxyaniline

Database IDs

• PubChem SID: 162215009
• PubChem CID: 937613

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6004982
• LogD (pH = 7.4): 3.6030154
• Log P: 3.6030476
• Molar Refractivity: 93.1791 cm^3
• Polarizability: 33.238396 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true